# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_X-dia-2-Cd-Beta
_database_code_depnum_ccdc_archive 'CCDC 2240522'
loop_
_audit_author_name
_audit_author_address
'Aizhamal Subanbekova'
;University of Limerick, Bernal Institute
Ireland
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            X-dia-2-Cd-Beta
_chemical_melting_point          ?
_chemical_formula_moiety         '(C17 H11 Cd0.5 N3 O2), 2.5(O)'
_chemical_formula_sum            'C17 H11 Cd0.5 N3 O4.5'
_chemical_formula_weight         385.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.4659(4)
_cell_length_b                   15.0647(3)
_cell_length_c                   13.0708(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3439.17(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      4.2245
_cell_measurement_theta_max      69.8655

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   0.5448
_exptl_transmission_factor_max   0.7533
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    5.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS,2016
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58708
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.224
_diffrn_reflns_theta_max         70.908
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3287
_reflns_number_gt                2416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+2.3688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3287
_refine_ls_number_parameters     257
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.16819(2) 1.250000 0.250000 0.0605(2) Uani 1 2 d S T P . .
N2 N 0.31367(19) 1.1071(2) 0.4649(3) 0.0623(8) Uani 1 1 d . . . . .
O1 O 0.57374(18) 0.3409(2) 0.6913(3) 0.0812(9) Uani 1 1 d . . . . .
N3 N 0.2398(2) 1.1967(2) 0.3773(3) 0.0674(9) Uani 1 1 d . . . . .
O2 O 0.6847(2) 0.4034(2) 0.6706(4) 0.1033(13) Uani 1 1 d . . . . .
C1 C 0.6144(3) 0.4068(3) 0.6678(3) 0.0654(10) Uani 1 1 d . . . . .
C11 C 0.2790(2) 1.1221(3) 0.3746(3) 0.0644(10) Uani 1 1 d . . . . .
H11 H 0.282327 1.084070 0.316794 0.077 Uiso 1 1 calc R U . . .
C12 C 0.2487(3) 1.2312(3) 0.4729(4) 0.0761(12) Uani 1 1 d . . . . .
H12 H 0.226792 1.285083 0.496628 0.091 Uiso 1 1 calc R U . . .
C13 C 0.2937(3) 1.1762(3) 0.5286(4) 0.0793(13) Uani 1 1 d . . . . .
H13 H 0.308670 1.183822 0.597897 0.095 Uiso 1 1 calc R U . . .
N1 N 0.493050 0.800880 0.535020 0.068(2) Uani 0.590(9) 1 d D . P A 1
C14 C 0.3599(5) 0.9907(5) 0.5808(7) 0.071(3) Uani 0.590(9) 1 d G . P A 1
H14 H 0.328476 1.014584 0.633406 0.086 Uiso 0.590(9) 1 calc R U P A 1
C15 C 0.4012(4) 0.9133(4) 0.5982(5) 0.081(3) Uani 0.590(9) 1 d G . P A 1
H15 H 0.398084 0.884297 0.662558 0.097 Uiso 0.590(9) 1 calc R U P A 1
C7 C 0.4472(3) 0.8783(3) 0.5212(6) 0.0631(19) Uani 0.590(9) 1 d DG . P A 1
C8 C 0.4517(4) 0.9207(4) 0.4270(5) 0.064(2) Uani 0.590(9) 1 d G . P A 1
H8 H 0.483134 0.896840 0.374419 0.077 Uiso 0.590(9) 1 calc R U P A 1
C9 C 0.4104(5) 0.9981(5) 0.4097(6) 0.059(2) Uani 0.590(9) 1 d G . P A 1
H9 H 0.413528 1.027127 0.345265 0.070 Uiso 0.590(9) 1 calc R U P A 1
C10 C 0.3645(5) 1.0331(5) 0.4866(8) 0.056(3) Uani 0.590(9) 1 d G . P A 1
C15A C 0.3712(8) 0.9220(7) 0.6312(7) 0.077(4) Uani 0.410(9) 1 d G . P A 2
H15A H 0.364543 0.902043 0.699573 0.093 Uiso 0.410(9) 1 calc R U P A 2
C7A C 0.4146(8) 0.8722(5) 0.5630(8) 0.114(2) Uani 0.410(9) 1 d DG . P A 2
C8A C 0.4244(7) 0.9014(6) 0.4629(8) 0.065(3) Uani 0.410(9) 1 d G . P A 2
H8A H 0.454015 0.867347 0.416278 0.078 Uiso 0.410(9) 1 calc R U P A 2
C9A C 0.3909(7) 0.9804(7) 0.4312(8) 0.063(4) Uani 0.410(9) 1 d G . P A 2
H9A H 0.397582 1.000366 0.362811 0.075 Uiso 0.410(9) 1 calc R U P A 2
C10A C 0.3475(9) 1.0302(7) 0.4994(12) 0.060(4) Uani 0.410(9) 1 d G . P A 2
C14A C 0.3377(8) 1.0010(7) 0.5995(11) 0.070(4) Uani 0.410(9) 1 d G . P A 2
H14A H 0.308108 1.035066 0.646105 0.084 Uiso 0.410(9) 1 calc R U P A 2
C3 C 0.6191(3) 0.5662(3) 0.6209(4) 0.0791(13) Uani 1 1 d . . . . .
H3 H 0.673345 0.561982 0.620066 0.095 Uiso 1 1 calc R U . . .
C17 C 0.4960(3) 0.4995(3) 0.6403(4) 0.0779(12) Uani 1 1 d . . . . .
H17 H 0.465210 0.448748 0.653194 0.093 Uiso 1 1 calc R U . . .
C2 C 0.5752(2) 0.4925(3) 0.6416(3) 0.0607(9) Uani 1 1 d . . . . .
C5 C 0.5052(3) 0.6544(3) 0.6003(4) 0.0856(14) Uani 1 1 d . . . . .
C16 C 0.4621(3) 0.5806(4) 0.6201(4) 0.0875(15) Uani 1 1 d . . . . .
H16 H 0.407831 0.585056 0.619883 0.105 Uiso 1 1 calc R U . . .
C4 C 0.5838(3) 0.6462(3) 0.6015(5) 0.0928(16) Uani 1 1 d . . . . .
H4 H 0.614381 0.697059 0.588541 0.111 Uiso 1 1 calc R U . . .
N1A N 0.4335(10) 0.7846(5) 0.5971(9) 0.114(2) Uani 0.410(9) 1 d D . P A 2
C6 C 0.4688(5) 0.7411(4) 0.5764(6) 0.114(2) Uani 1 1 d . . . . .
O1A O 0.3049(7) 0.750000 0.750000 0.172(10) Uani 0.5 2 d S T P B 3
O1B O 0.4287(5) 0.2744(6) 0.6614(10) 0.237(4) Uani 1 1 d . . . C 4
O1C O 0.2907(5) 1.1291(8) 0.8093(8) 0.252(5) Uani 1 1 d . . . D 5
O1D O 0.250000 1.000000 0.9316(18) 0.214(10) Uani 0.5 2 d S T P E 6


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.231(4) . ?
Cd1 N3 2.231(4) 3_575 ?
Cd1 O1 2.277(3) 8_575 ?
Cd1 O1 2.277(3) 6_566 ?
Cd1 O2 2.549(4) 6_566 ?
Cd1 O2 2.549(4) 8_575 ?
N2 C11 1.347(5) . ?
N2 C10A 1.376(7) . ?
N2 C13 1.377(5) . ?
N2 C10 1.452(4) . ?
O1 C1 1.259(5) . ?
N3 C11 1.316(5) . ?
N3 C12 1.362(6) . ?
O2 C1 1.229(5) . ?
C1 C2 1.500(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.355(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N1 C6 1.133(8) . ?
N1 C7 1.4269(19) . ?
C14 C15 1.3900 . ?
C14 C10 1.3900 . ?
C14 H14 0.9500 . ?
C15 C7 1.3900 . ?
C15 H15 0.9500 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C15A C7A 1.3900 . ?
C15A C14A 1.3900 . ?
C15A H15A 0.9500 . ?
C7A C8A 1.3900 . ?
C7A N1A 1.431(2) . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C3 C2 1.376(6) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C17 C16 1.383(7) . ?
C17 C2 1.387(6) . ?
C17 H17 0.9500 . ?
C5 C16 1.368(8) . ?
C5 C4 1.377(8) . ?
C5 C6 1.487(7) . ?
C16 H16 0.9500 . ?
C4 H4 0.9500 . ?
N1A C6 0.941(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N3 111.79(19) . 3_575 ?
N3 Cd1 O1 116.17(13) . 8_575 ?
N3 Cd1 O1 111.82(13) 3_575 8_575 ?
N3 Cd1 O1 111.82(13) . 6_566 ?
N3 Cd1 O1 116.17(13) 3_575 6_566 ?
O1 Cd1 O1 87.13(16) 8_575 6_566 ?
N3 Cd1 O2 87.67(14) . 6_566 ?
N3 Cd1 O2 85.08(14) 3_575 6_566 ?
O1 Cd1 O2 139.80(12) 8_575 6_566 ?
O1 Cd1 O2 53.10(11) 6_566 6_566 ?
N3 Cd1 O2 85.08(14) . 8_575 ?
N3 Cd1 O2 87.67(14) 3_575 8_575 ?
O1 Cd1 O2 53.10(11) 8_575 8_575 ?
O1 Cd1 O2 139.80(12) 6_566 8_575 ?
O2 Cd1 O2 167.05(16) 6_566 8_575 ?
C11 N2 C10A 128.5(8) . . ?
C11 N2 C13 106.8(4) . . ?
C10A N2 C13 123.2(8) . . ?
C11 N2 C10 125.1(6) . . ?
C13 N2 C10 128.1(6) . . ?
C1 O1 Cd1 98.5(3) . 6_646 ?
C11 N3 C12 106.9(4) . . ?
C11 N3 Cd1 125.4(3) . . ?
C12 N3 Cd1 127.6(3) . . ?
C1 O2 Cd1 86.4(3) . 6_646 ?
O2 C1 O1 121.5(4) . . ?
O2 C1 C2 119.9(4) . . ?
O1 C1 C2 118.6(4) . . ?
N3 C11 N2 110.7(4) . . ?
N3 C11 H11 124.6 . . ?
N2 C11 H11 124.6 . . ?
C13 C12 N3 109.0(4) . . ?
C13 C12 H12 125.5 . . ?
N3 C12 H12 125.5 . . ?
C12 C13 N2 106.5(4) . . ?
C12 C13 H13 126.7 . . ?
N2 C13 H13 126.7 . . ?
C6 N1 C7 120.0(5) . . ?
C15 C14 C10 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C14 H14 120.0 . . ?
C7 C15 C14 120.0 . . ?
C7 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C7 C8 120.0 . . ?
C15 C7 N1 122.9(5) . . ?
C8 C7 N1 117.1(5) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C14 120.0 . . ?
C9 C10 N2 120.2(6) . . ?
C14 C10 N2 119.4(6) . . ?
C7A C15A C14A 120.0 . . ?
C7A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C8A C7A C15A 120.0 . . ?
C8A C7A N1A 123.8(9) . . ?
C15A C7A N1A 115.0(9) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
N2 C10A C14A 121.4(9) . . ?
N2 C10A C9A 118.6(9) . . ?
C14A C10A C9A 120.0 . . ?
C10A C14A C15A 120.0 . . ?
C10A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C16 C17 C2 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C2 C17 H17 120.1 . . ?
C3 C2 C17 119.5(4) . . ?
C3 C2 C1 119.0(4) . . ?
C17 C2 C1 121.5(4) . . ?
C16 C5 C4 118.3(4) . . ?
C16 C5 C6 121.2(6) . . ?
C4 C5 C6 120.5(6) . . ?
C5 C16 C17 121.2(5) . . ?
C5 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C3 C4 C5 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 N1A C7A 134.7(15) . . ?
N1A C6 C5 146.4(11) . . ?
N1 C6 C5 129.7(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O2 C1 O1 -6.4(5) 6_646 . . . ?
Cd1 O2 C1 C2 170.1(4) 6_646 . . . ?
Cd1 O1 C1 O2 7.3(5) 6_646 . . . ?
Cd1 O1 C1 C2 -169.3(3) 6_646 . . . ?
C12 N3 C11 N2 -0.5(5) . . . . ?
Cd1 N3 C11 N2 -177.5(3) . . . . ?
C10A N2 C11 N3 166.8(8) . . . . ?
C13 N2 C11 N3 1.0(5) . . . . ?
C10 N2 C11 N3 -176.8(6) . . . . ?
C11 N3 C12 C13 -0.2(6) . . . . ?
Cd1 N3 C12 C13 176.7(3) . . . . ?
N3 C12 C13 N2 0.8(6) . . . . ?
C11 N2 C13 C12 -1.1(5) . . . . ?
C10A N2 C13 C12 -167.8(9) . . . . ?
C10 N2 C13 C12 176.6(6) . . . . ?
C10 C14 C15 C7 0.0 . . . . ?
C14 C15 C7 C8 0.0 . . . . ?
C14 C15 C7 N1 177.8(6) . . . . ?
C6 N1 C7 C15 43.1(7) . . . . ?
C6 N1 C7 C8 -139.0(5) . . . . ?
C15 C7 C8 C9 0.0 . . . . ?
N1 C7 C8 C9 -177.9(6) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C14 0.0 . . . . ?
C8 C9 C10 N2 -172.0(9) . . . . ?
C15 C14 C10 C9 0.0 . . . . ?
C15 C14 C10 N2 172.1(10) . . . . ?
C11 N2 C10 C9 32.0(9) . . . . ?
C13 N2 C10 C9 -145.3(5) . . . . ?
C11 N2 C10 C14 -140.1(5) . . . . ?
C13 N2 C10 C14 42.7(9) . . . . ?
C14A C15A C7A C8A 0.0 . . . . ?
C14A C15A C7A N1A -168.2(13) . . . . ?
C15A C7A C8A C9A 0.0 . . . . ?
N1A C7A C8A C9A 167.1(14) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C11 N2 C10A C14A -138.2(7) . . . . ?
C13 N2 C10A C14A 25.5(12) . . . . ?
C11 N2 C10A C9A 40.3(13) . . . . ?
C13 N2 C10A C9A -156.0(6) . . . . ?
C8A C9A C10A N2 -178.5(15) . . . . ?
C8A C9A C10A C14A 0.0 . . . . ?
N2 C10A C14A C15A 178.5(15) . . . . ?
C9A C10A C14A C15A 0.0 . . . . ?
C7A C15A C14A C10A 0.0 . . . . ?
C4 C3 C2 C17 1.4(8) . . . . ?
C4 C3 C2 C1 -177.0(5) . . . . ?
C16 C17 C2 C3 -1.1(7) . . . . ?
C16 C17 C2 C1 177.2(4) . . . . ?
O2 C1 C2 C3 0.0(7) . . . . ?
O1 C1 C2 C3 176.6(4) . . . . ?
O2 C1 C2 C17 -178.3(5) . . . . ?
O1 C1 C2 C17 -1.7(7) . . . . ?
C4 C5 C16 C17 -0.3(9) . . . . ?
C6 C5 C16 C17 178.6(6) . . . . ?
C2 C17 C16 C5 0.6(8) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C16 C5 C4 C3 0.6(9) . . . . ?
C6 C5 C4 C3 -178.4(6) . . . . ?
C8A C7A N1A C6 27(3) . . . . ?
C15A C7A N1A C6 -164.9(18) . . . . ?
C7A N1A C6 C5 170.9(13) . . . . ?
C7 N1 C6 C5 -179.5(6) . . . . ?
C16 C5 C6 N1A 54(2) . . . . ?
C4 C5 C6 N1A -127(2) . . . . ?
C16 C5 C6 N1 -158.3(7) . . . . ?
C4 C5 C6 N1 20.6(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 O2 0.95 2.57 3.158(6) 120.4 8_575
C13 H13 O1B 0.95 2.64 3.280(10) 125.6 1_565

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.077



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_X-dia-2-Cd-Gamma
_database_code_depnum_ccdc_archive 'CCDC 2240523'
loop_
_audit_author_name
_audit_author_address
'Aizhamal Subanbekova'
;University of Limerick, Bernal Institute
Ireland
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            X-dia-2-Cd-Gamma
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 Cd N6 O4'
_chemical_formula_sum            'C34 H24 Cd N6 O4'
_chemical_formula_weight         692.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0402(17)
_cell_length_b                   14.4053(17)
_cell_length_c                   14.7736(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3200.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    333(2)
_cell_measurement_reflns_used    6001
_cell_measurement_theta_min      3.863
_cell_measurement_theta_max      71.515

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   0.4228
_exptl_transmission_factor_max   0.7536
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    5.852
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS,2016
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      333(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18845
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_av_R_equivalents  0.2966
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.195
_diffrn_reflns_theta_max         82.033
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             3048
_reflns_number_gt                1206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+44.4791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00104(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3048
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2460
_refine_ls_R_factor_gt           0.1136
_refine_ls_wR_factor_ref         0.3029
_refine_ls_wR_factor_gt          0.2214
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.32162(12) -0.250000 0.750000 0.0801(7) Uani 1 2 d S T P . .
O2 O 0.3451(9) -0.1050(7) 0.7346(8) 0.101(4) Uani 1 1 d . . . . .
N2 N 0.6640(9) 0.6250(8) 0.4712(9) 0.080(4) Uani 1 1 d . . . . .
O1 O 0.4453(10) -0.1823(8) 0.6535(10) 0.120(5) Uani 1 1 d . . . . .
N3 N 0.7303(9) 0.7170(8) 0.3729(9) 0.078(4) Uani 1 1 d . . . . .
C12 C 0.4143(17) -0.1096(11) 0.6837(13) 0.095(7) Uani 1 1 d . . . . .
C3 C 0.6356(11) 0.5408(10) 0.5080(13) 0.076(5) Uani 1 1 d . . . . .
C13 C 0.5424(14) -0.0233(10) 0.6116(12) 0.095(6) Uani 1 1 d . . . . .
H13 H 0.567901 -0.079278 0.593870 0.113 Uiso 1 1 calc R U . . .
C9 C 0.4658(13) 0.1352(10) 0.6650(11) 0.083(5) Uani 1 1 d . . . . .
H9 H 0.441193 0.190537 0.685658 0.100 Uiso 1 1 calc R U . . .
C14 C 0.5853(12) 0.0574(12) 0.5891(13) 0.096(6) Uani 1 1 d . . . . .
H14 H 0.639142 0.056911 0.558117 0.116 Uiso 1 1 calc R U . . .
C6 C 0.5842(12) 0.3769(10) 0.5801(13) 0.083(5) Uani 1 1 d . . . . .
C15 C 0.5844(11) 0.3924(10) 0.4845(13) 0.080(5) Uani 1 1 d . . . . .
H15 H 0.568319 0.344088 0.446045 0.096 Uiso 1 1 calc R U . . .
N1 N 0.5526(10) 0.2951(9) 0.6156(10) 0.093(5) Uani 1 1 d . . . . .
C10 C 0.4248(12) 0.0550(11) 0.6844(11) 0.083(5) Uani 1 1 d . . . . .
H10 H 0.370632 0.055080 0.714705 0.100 Uiso 1 1 calc R U . . .
C16 C 0.6076(12) 0.4763(10) 0.4479(12) 0.090(6) Uani 1 1 d . . . . .
H16 H 0.604330 0.488021 0.386096 0.108 Uiso 1 1 calc R U . . .
C8 C 0.5456(13) 0.1383(11) 0.6140(12) 0.084(5) Uani 1 1 d . . . . .
C11 C 0.4629(13) -0.0261(11) 0.6596(11) 0.078(5) Uani 1 1 d . . . . .
C1 C 0.6969(11) 0.7636(10) 0.4493(13) 0.086(5) Uani 1 1 d . . . . .
H1 H 0.702509 0.827246 0.458147 0.103 Uiso 1 1 calc R U . . .
C17 C 0.7093(10) 0.6334(10) 0.3905(12) 0.075(5) Uani 1 1 d . . . . .
H17 H 0.722947 0.583522 0.353019 0.090 Uiso 1 1 calc R U . . .
C2 C 0.6562(13) 0.7069(11) 0.5081(14) 0.100(6) Uani 1 1 d . . . . .
H2 H 0.628810 0.722257 0.562460 0.120 Uiso 1 1 calc R U . . .
C4 C 0.6383(12) 0.5276(12) 0.6032(14) 0.097(6) Uani 1 1 d . . . . .
H4 H 0.659084 0.574292 0.641126 0.117 Uiso 1 1 calc R U . . .
C5 C 0.6100(13) 0.4450(11) 0.6377(13) 0.097(6) Uani 1 1 d . . . . .
H5 H 0.608436 0.435509 0.699983 0.116 Uiso 1 1 calc R U . . .
C7 C 0.5846(13) 0.2236(11) 0.5858(14) 0.098(7) Uani 1 1 d . . . . .
H7 H 0.632589 0.224739 0.546148 0.117 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.130(11) 3_546 ?
Cd1 O2 2.130(11) . ?
Cd1 N3 2.325(14) 6_546 ?
Cd1 N3 2.325(14) 8_566 ?
Cd1 O1 2.539(14) 3_546 ?
Cd1 O1 2.539(14) . ?
Cd1 C12 2.644(18) 3_546 ?
O2 C12 1.29(2) . ?
N2 C2 1.304(18) . ?
N2 C17 1.378(18) . ?
N2 C3 1.397(18) . ?
O1 C12 1.23(2) . ?
N3 C17 1.272(16) . ?
N3 C1 1.406(19) . ?
C12 C11 1.45(2) . ?
C3 C16 1.35(2) . ?
C3 C4 1.42(2) . ?
C13 C14 1.37(2) . ?
C13 C11 1.39(2) . ?
C13 H13 0.9300 . ?
C9 C10 1.34(2) . ?
C9 C8 1.42(2) . ?
C9 H9 0.9300 . ?
C14 C8 1.36(2) . ?
C14 H14 0.9300 . ?
C6 C5 1.36(2) . ?
C6 N1 1.374(18) . ?
C6 C15 1.43(2) . ?
C15 C16 1.368(19) . ?
C15 H15 0.9300 . ?
N1 C7 1.22(2) . ?
C10 C11 1.35(2) . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C8 C7 1.42(2) . ?
C1 C2 1.34(2) . ?
C1 H1 0.9300 . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 160.9(8) 3_546 . ?
O2 Cd1 N3 88.9(5) 3_546 6_546 ?
O2 Cd1 N3 102.4(5) . 6_546 ?
O2 Cd1 N3 102.4(5) 3_546 8_566 ?
O2 Cd1 N3 88.9(5) . 8_566 ?
N3 Cd1 N3 107.6(6) 6_546 8_566 ?
O2 Cd1 O1 56.1(4) 3_546 3_546 ?
O2 Cd1 O1 108.4(5) . 3_546 ?
N3 Cd1 O1 142.4(4) 6_546 3_546 ?
N3 Cd1 O1 94.2(5) 8_566 3_546 ?
O2 Cd1 O1 108.4(5) 3_546 . ?
O2 Cd1 O1 56.1(4) . . ?
N3 Cd1 O1 94.2(5) 6_546 . ?
N3 Cd1 O1 142.4(4) 8_566 . ?
O1 Cd1 O1 85.8(6) 3_546 . ?
O2 Cd1 C12 28.7(5) 3_546 3_546 ?
O2 Cd1 C12 134.6(7) . 3_546 ?
N3 Cd1 C12 116.4(6) 6_546 3_546 ?
N3 Cd1 C12 100.3(5) 8_566 3_546 ?
O1 Cd1 C12 27.4(5) 3_546 3_546 ?
O1 Cd1 C12 96.7(6) . 3_546 ?
C12 O2 Cd1 98.4(10) . . ?
C2 N2 C17 109.1(14) . . ?
C2 N2 C3 126.5(16) . . ?
C17 N2 C3 124.4(14) . . ?
C12 O1 Cd1 81.1(12) . . ?
C17 N3 C1 101.5(14) . . ?
C17 N3 Cd1 120.0(12) . 6_666 ?
C1 N3 Cd1 137.8(10) . 6_666 ?
O1 C12 O2 124.3(16) . . ?
O1 C12 C11 115(2) . . ?
O2 C12 C11 120.5(17) . . ?
C16 C3 N2 115.9(16) . . ?
C16 C3 C4 124.5(16) . . ?
N2 C3 C4 119.5(15) . . ?
C14 C13 C11 123.5(16) . . ?
C14 C13 H13 118.2 . . ?
C11 C13 H13 118.2 . . ?
C10 C9 C8 122.0(16) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C8 C14 C13 117.1(17) . . ?
C8 C14 H14 121.5 . . ?
C13 C14 H14 121.5 . . ?
C5 C6 N1 118.7(17) . . ?
C5 C6 C15 120.5(15) . . ?
N1 C6 C15 120.7(15) . . ?
C16 C15 C6 121.9(16) . . ?
C16 C15 H15 119.1 . . ?
C6 C15 H15 119.1 . . ?
C7 N1 C6 116.8(16) . . ?
C11 C10 C9 119.5(17) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C3 C16 C15 115.3(17) . . ?
C3 C16 H16 122.4 . . ?
C15 C16 H16 122.4 . . ?
C14 C8 C7 118.7(18) . . ?
C14 C8 C9 119.3(16) . . ?
C7 C8 C9 122.0(16) . . ?
C10 C11 C13 118.6(16) . . ?
C10 C11 C12 115.8(18) . . ?
C13 C11 C12 125.5(17) . . ?
C2 C1 N3 113.1(14) . . ?
C2 C1 H1 123.4 . . ?
N3 C1 H1 123.4 . . ?
N3 C17 N2 112.5(15) . . ?
N3 C17 H17 123.8 . . ?
N2 C17 H17 123.8 . . ?
N2 C2 C1 103.8(17) . . ?
N2 C2 H2 128.1 . . ?
C1 C2 H2 128.1 . . ?
C5 C4 C3 118.6(17) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 119.0(18) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C7 C8 117.5(19) . . ?
N1 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.110



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_X-dia-2-Cd-alpha
_database_code_depnum_ccdc_archive 'CCDC 2240524'
loop_
_audit_author_name
_audit_author_address
'Aizhamal Subanbekova'
;University of Limerick, Bernal Institute
Ireland
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            X-dia-2-Cd-alpha
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 Cd N6 O4 [+ solvent]'
_chemical_formula_sum            'C34 H24 Cd N6 O4'
_chemical_formula_weight         692.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.6888(9)
_cell_length_b                   11.2084(4)
_cell_length_c                   19.6169(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4988.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      4.5435
_cell_measurement_theta_max      71.6215

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.923
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   0.4593
_exptl_transmission_factor_max   0.7536
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.161
_exptl_absorpt_coefficient_mu    3.755
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS,2016
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51402
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.508
_diffrn_reflns_theta_max         72.545
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4945
_reflns_number_gt                3635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.750 -0.023  0.250      1225       190 ' '
   2  0.250 -0.010  0.750      1225       190 ' '
 
'Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1223P)²+15.3498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4945
_refine_ls_number_parameters     180
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2687
_refine_ls_wR_factor_gt          0.2494
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.19228(3) 0.250000 0.250000 0.0620(3) Uani 1 2 d S T P . .
O1 O 0.6668(2) 1.0468(4) 0.7407(2) 0.0694(12) Uani 1 1 d . U . . .
O2 O 0.6201(2) 1.1759(4) 0.6755(3) 0.0842(16) Uani 1 1 d . U . . .
N3 N 0.2545(3) 0.2671(6) 0.3389(3) 0.0832(18) Uani 1 1 d . U . . .
C1 C 0.6291(3) 1.0707(6) 0.6949(4) 0.0680(16) Uani 1 1 d . U . . .
N2 N 0.3107(3) 0.3558(6) 0.4144(4) 0.099(2) Uani 1 1 d . U . . .
N1 N 0.4567(3) 0.7070(7) 0.5320(4) 0.101(2) Uani 1 1 d . U . . .
C11 C 0.2890(3) 0.3608(6) 0.3523(4) 0.0683(16) Uani 1 1 d . U . . .
H11 H 0.296829 0.423266 0.320908 0.082 Uiso 1 1 calc R U . . .
C2 C 0.5956(2) 0.9715(3) 0.6616(3) 0.0751(19) Uani 1 1 d G U . . .
C3 C 0.5558(3) 0.9951(3) 0.6095(3) 0.114(3) Uani 1 1 d G U . . .
H3 H 0.550678 1.074497 0.593569 0.137 Uiso 1 1 calc R U . . .
C4 C 0.5235(2) 0.9026(4) 0.5807(3) 0.109(3) Uani 1 1 d G U . . .
H4 H 0.496316 0.918764 0.545010 0.131 Uiso 1 1 calc R U . . .
C5 C 0.5310(2) 0.7865(3) 0.6040(3) 0.092(2) Uani 1 1 d G U . . .
C16 C 0.5708(3) 0.7629(3) 0.6561(4) 0.117(4) Uani 1 1 d G U . . .
H16 H 0.575959 0.683518 0.672033 0.140 Uiso 1 1 calc R U . . .
C17 C 0.6031(2) 0.8554(4) 0.6850(3) 0.097(3) Uani 1 1 d G U . . .
H17 H 0.630323 0.839250 0.720592 0.117 Uiso 1 1 calc R U . . .
C7 C 0.4226(3) 0.6101(4) 0.5057(3) 0.091(2) Uani 1 1 d G U . . .
C8 C 0.3966(3) 0.6333(4) 0.4429(3) 0.113(3) Uani 1 1 d G U . . .
H8 H 0.403883 0.707038 0.420468 0.136 Uiso 1 1 calc R U . . .
C9 C 0.3601(3) 0.5488(5) 0.4129(3) 0.113(3) Uani 1 1 d G U . . .
H9 H 0.342313 0.564733 0.370002 0.135 Uiso 1 1 calc R U . . .
C10 C 0.3495(3) 0.4410(4) 0.4457(3) 0.099(3) Uani 1 1 d G U . . .
C14 C 0.3755(3) 0.4177(4) 0.5085(3) 0.129(4) Uani 1 1 d G U . . .
H14 H 0.368225 0.344019 0.530890 0.154 Uiso 1 1 calc R U . . .
C15 C 0.4120(3) 0.5022(5) 0.5385(3) 0.116(3) Uani 1 1 d G U . . .
H15 H 0.429795 0.486322 0.581357 0.139 Uiso 1 1 calc R U . . .
C6 C 0.4964(4) 0.6884(6) 0.5740(5) 0.099(3) Uani 1 1 d . U . . .
H6 H 0.504744 0.608717 0.587337 0.119 Uiso 1 1 calc R U . . .
C12 C 0.2548(5) 0.2003(8) 0.3977(5) 0.121(4) Uani 1 1 d . U . . .
H12 H 0.233361 0.128549 0.404514 0.146 Uiso 1 1 calc R U . . .
C13 C 0.2902(6) 0.2521(8) 0.4441(6) 0.132(5) Uani 1 1 d . U . . .
H13 H 0.299286 0.223163 0.488404 0.159 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.251(6) 3 ?
Cd1 N3 2.251(6) . ?
Cd1 O2 2.347(5) 8_575 ?
Cd1 O2 2.347(5) 6_546 ?
Cd1 O1 2.356(4) 6_546 ?
Cd1 O1 2.356(4) 8_575 ?
Cd1 C1 2.695(6) 6_546 ?
Cd1 C1 2.695(6) 8_575 ?
O1 C1 1.270(8) . ?
O2 C1 1.256(7) . ?
N3 C11 1.336(9) . ?
N3 C12 1.375(10) . ?
C1 C2 1.496(7) . ?
N2 C11 1.315(9) . ?
N2 C13 1.380(9) . ?
N2 C10 1.437(7) . ?
N1 C6 1.239(10) . ?
N1 C7 1.431(7) . ?
C11 H11 0.9500 . ?
C2 C3 1.3900 . ?
C2 C17 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C16 1.3900 . ?
C5 C6 1.473(8) . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C7 C8 1.3900 . ?
C7 C15 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C6 H6 0.9500 . ?
C12 C13 1.346(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N3 102.4(4) 3 . ?
N3 Cd1 O2 89.1(2) 3 8_575 ?
N3 Cd1 O2 152.8(2) . 8_575 ?
N3 Cd1 O2 152.8(2) 3 6_546 ?
N3 Cd1 O2 89.1(2) . 6_546 ?
O2 Cd1 O2 91.5(3) 8_575 6_546 ?
N3 Cd1 O1 97.5(2) 3 6_546 ?
N3 Cd1 O1 100.1(2) . 6_546 ?
O2 Cd1 O1 102.65(17) 8_575 6_546 ?
O2 Cd1 O1 55.88(15) 6_546 6_546 ?
N3 Cd1 O1 100.1(2) 3 8_575 ?
N3 Cd1 O1 97.5(2) . 8_575 ?
O2 Cd1 O1 55.88(15) 8_575 8_575 ?
O2 Cd1 O1 102.65(17) 6_546 8_575 ?
O1 Cd1 O1 151.6(2) 6_546 8_575 ?
N3 Cd1 C1 125.5(2) 3 6_546 ?
N3 Cd1 C1 94.9(2) . 6_546 ?
O2 Cd1 C1 98.18(19) 8_575 6_546 ?
O2 Cd1 C1 27.78(17) 6_546 6_546 ?
O1 Cd1 C1 28.11(17) 6_546 6_546 ?
O1 Cd1 C1 128.41(18) 8_575 6_546 ?
N3 Cd1 C1 94.9(2) 3 8_575 ?
N3 Cd1 C1 125.5(2) . 8_575 ?
O2 Cd1 C1 27.78(17) 8_575 8_575 ?
O2 Cd1 C1 98.18(19) 6_546 8_575 ?
O1 Cd1 C1 128.41(18) 6_546 8_575 ?
O1 Cd1 C1 28.11(17) 8_575 8_575 ?
C1 Cd1 C1 115.7(3) 6_546 8_575 ?
C1 O1 Cd1 90.9(4) . 6_666 ?
C1 O2 Cd1 91.7(4) . 6_666 ?
C11 N3 C12 105.0(6) . . ?
C11 N3 Cd1 125.9(5) . . ?
C12 N3 Cd1 127.4(5) . . ?
O2 C1 O1 121.5(6) . . ?
O2 C1 C2 118.8(6) . . ?
O1 C1 C2 119.6(5) . . ?
O2 C1 Cd1 60.5(3) . 6_666 ?
O1 C1 Cd1 61.0(3) . 6_666 ?
C2 C1 Cd1 177.5(5) . 6_666 ?
C11 N2 C13 107.5(6) . . ?
C11 N2 C10 126.7(6) . . ?
C13 N2 C10 125.8(7) . . ?
C6 N1 C7 120.4(7) . . ?
N2 C11 N3 111.6(6) . . ?
N2 C11 H11 124.2 . . ?
N3 C11 H11 124.2 . . ?
C3 C2 C17 120.0 . . ?
C3 C2 C1 120.6(4) . . ?
C17 C2 C1 119.3(4) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C16 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C16 C5 C6 119.8(4) . . ?
C5 C16 C17 120.0 . . ?
C5 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C2 120.0 . . ?
C16 C17 H17 120.0 . . ?
C2 C17 H17 120.0 . . ?
C8 C7 C15 120.0 . . ?
C8 C7 N1 114.0(4) . . ?
C15 C7 N1 125.9(5) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C14 120.0 . . ?
C9 C10 N2 119.1(4) . . ?
C14 C10 N2 120.9(4) . . ?
C15 C14 C10 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C14 H14 120.0 . . ?
C14 C15 C7 120.0 . . ?
C14 C15 H15 120.0 . . ?
C7 C15 H15 120.0 . . ?
N1 C6 C5 121.8(7) . . ?
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C13 C12 N3 109.7(7) . . ?
C13 C12 H12 125.2 . . ?
N3 C12 H12 125.2 . . ?
C12 C13 N2 106.1(8) . . ?
C12 C13 H13 126.9 . . ?
N2 C13 H13 126.9 . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.097




_chemical_properties_physical    Air-sensitive
